4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane

C20H36O2 — CID 24991155

IUPAC4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane
SMILESC=C(C)CCOC1(C)CCOC(CC2CCC(C)C2(C)C)C1
InChIInChI=1S/C20H36O2/c1-15(2)9-11-22-20(6)10-12-21-18(14-20)13-17-8-7-16(3)19(17,4)5/h16-18H,1,7-14H2,2-6H3
InChIKeyRVOWTPMBOHWNFI-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.37
Rot. Bonds6

About 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane

4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane (PubChem CID 24991155) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane.

Molecular Properties

Compound Name4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane
PubChem CID24991155
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane
SMILESC=C(C)CCOC1(C)CCOC(CC2CCC(C)C2(C)C)C1
InChIInChI=1S/C20H36O2/c1-15(2)9-11-22-20(6)10-12-21-18(14-20)13-17-8-7-16(3)19(17,4)5/h16-18H,1,7-14H2,2-6H3
InChIKeyRVOWTPMBOHWNFI-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane?
The IUPAC name of 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane (CID 24991155) is 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane.
What is the SMILES notation for 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane?
The canonical SMILES for 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane is C=C(C)CCOC1(C)CCOC(CC2CCC(C)C2(C)C)C1.
What is the InChIKey of 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane?
The InChIKey is RVOWTPMBOHWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(2)9-11-22-20(6)10-12-21-18(14-20)13-17-8-7-16(3)19(17,4)5/h16-18H,1,7-14H2,2-6H3.
What are the key properties of 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane?
4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane has a molecular weight of 308.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methylbut-3-enoxy)-2-[(2,2,3-trimethylcyclopentyl)methyl]oxane is sourced from PubChem (CID 24991155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).